>compound Creatine_Creatine
#instrument UPLC Q-Tof Premier, Waters
>formula C4H9N3O2
#smiles OC(=O)CN(C)C(N)=N
#RECORD LC-ESI-QTOF_train_data/PR100111.txt;LC-ESI-QTOF_train_data/PR100534.txt
>charge 1
>ionization [M+H]+
>parentmass 132.07727

>collision 5-60
111.0201 71.07
132.0773 1663.0

>collision 5-60
88.0423 75.28
130.0617 3.819

